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Compare vibrational frequencies in CCCBDB for C6H8 ((Z)-hexa-1,3,5-triene)

LSDA/cc-pVDZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3186 3151   54 A1   3097  
2 A1 3096 3062   47 A1   3015  
3 A1 3084 3050   20 A1   3030  
4 A1 3075 3041   26 A1   3015  
5 A1 1676 1657   35 A1   1622  
6 A1 1608 1590   20 A1   1570  
7 A1 1349 1334   -58 A1   1392  
8 A1 1268 1254   -60 A1   1314  
9 A1 1219 1206   24 A1   1182  
10 A1 1057 1045   -38 A1   1083  
11 A1 885 875   -261 A1   1136  
12 A1 384 379   -14 A1   393  
13 A1 160 158   -9 A1   167  
14 A2 996 985   7 A2   978  
15 A2 939 929   9 A2   920  
16 A2 875 865   -18 A2   883  
17 A2 714 706   -3 A2   709  
18 A2 320 317   -14 A2   331  
19 A2 171 169   -95 A2   264  
20 B1 982 971   -19 B1   990  
21 B1 880 870   -40 B1   910  
22 B1 821 812   -6 B1   818  
23 B1 587 580   -9 B1   589  
24 B1 110 108   -250 B1   358  
25 B2 3186 3151   51 B2   3100  
26 B2 3085 3051   -29 B2   3080  
27 B2 3075 3041   -9 B2   3050  
28 B2 3070 3037   -13 B2   3050  
29 B2 1666 1648   36 B2   1612  
30 B2 1417 1402   -50 B2   1452  
31 B2 1310 1295   -60 B2   1355  
32 B2 1225 1211   -69 B2   1280  
33 B2 1176 1163   15 B2   1148  
34 B2 932 922   -28 B2   950  
35 B2 669 662   183 B2   479  
36 B2 332 328   85 B2   243  
The calculated vibrational frequencies were scaled by 0.989

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.